2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid

C10H6ClNO4 — CID 117031849

IUPAC2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C10H6ClNO4/c11-6-3-1-2-5-8(6)10(16)12(9(5)15)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyCOSQZOYIRSHEHI-UHFFFAOYSA-N
MW239.61 g/mol
LogP1.02
Rot. Bonds2

About 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid

2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid (PubChem CID 117031849) has the molecular formula C10H6ClNO4 and a molecular weight of 239.61 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
PubChem CID117031849
Molecular FormulaC10H6ClNO4
Molecular Weight239.61 g/mol
Exact Mass239.00
IUPAC Name2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C10H6ClNO4/c11-6-3-1-2-5-8(6)10(16)12(9(5)15)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKeyCOSQZOYIRSHEHI-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.61
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 113201305
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
CID 752168
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 113201371
4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201284
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113201411
4-chloro-2-hept-6-ynylisoindole-1,3-dione
CID 134109731
2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
CID 15357638
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2,4-difluorophenyl)acetamide
CID 113201414

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid (CID 117031849) is 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid is O=C(O)CN1C(=O)c2cccc(Cl)c2C1=O.
What is the InChIKey of 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid?
The InChIKey is COSQZOYIRSHEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO4/c11-6-3-1-2-5-8(6)10(16)12(9(5)15)4-7(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid?
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid has a molecular weight of 239.61 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid is sourced from PubChem (CID 117031849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).